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ENAMINE-ZINC05262966

 MMsINC code: MMs01604344
Type: Neutral
Formula: C15H16N4O3S
SMILES:   S(CC(=O)N1CCNC1=O)c1nccn1-c1ccc(OC)cc1
InChI:   InChI=1/C15H16N4O3S/c1-22-12-4-2-11(3-5-12)18-8-7-17-15(18)23-10-13(20)19-9-6-16-14(19)21/h2-5,7-8H,6,9-10H2,1H3,(H,16,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -3.82444  SlogP: 1.5248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279097  Sterimol/B1: 2.09884  Sterimol/B2: 2.65499  Sterimol/B3: 3.59075
  Sterimol/B4: 9.12169  Sterimol/L: 16.8293 
 
 Surface and Volume Properties
  Accessible surface: 570.968  Positive charged surface: 407.724  Negative charged surface: 163.244  Volume: 297.875
  Hydrophobic surface: 405.721  Hydrophilic surface: 165.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.